data_A1C3V
# 
_chem_comp.id                                    A1C3V 
_chem_comp.name                                  "N-(tert-butoxycarbonyl)-L-phenylalanine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H19 N O4" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-12-22 
_chem_comp.pdbx_modified_date                    2026-01-16 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        265.305 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     A1C3V 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9PKR 
_chem_comp.pdbx_subcomponent_list                "BOC PHE" 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1C3V C1  C1  C 0 1 N N N N N N -10.049 -15.795 3.374  4.177  0.039  -0.425 C1  A1C3V 1  
A1C3V O1  O1  O 0 1 N N N N N N -9.855  -17.600 0.952  1.561  0.406  -1.113 O1  A1C3V 2  
A1C3V C2  C2  C 0 1 N N N N N N -8.941  -17.994 3.822  4.180  -2.099 0.868  C2  A1C3V 3  
A1C3V O2  O2  O 0 1 N N N N N N -8.170  -16.503 2.053  2.159  -0.753 0.683  O2  A1C3V 4  
A1C3V C3  C3  C 0 1 N N N N N N -7.732  -15.866 4.259  2.934  -1.947 -1.292 C3  A1C3V 5  
A1C3V C4  C4  C 0 1 N N N N N N -7.486  -19.252 -1.406 -0.266 2.815  0.066  C4  A1C3V 6  
A1C3V C   C5  C 0 1 N N N N N N -8.751  -17.147 0.964  1.313  0.063  0.027  C   A1C3V 7  
A1C3V CT  C6  C 0 1 N N N N N N -8.733  -16.558 3.339  3.347  -1.184 -0.032 CT  A1C3V 8  
A1C3V N   N1  N 0 1 N N N N N N -7.903  -17.226 -0.207 0.191  0.500  0.633  N   A1C3V 9  
A1C3V CA  C7  C 0 1 N N S N N N -8.259  -17.946 -1.403 -0.729 1.388  -0.081 CA  A1C3V 10 
A1C3V O   O3  O 0 1 N N N N N N -6.312  -19.305 -1.618 0.730  3.064  0.702  O   A1C3V 11 
A1C3V CB  C8  C 0 1 N N N N N N -7.892  -17.130 -2.642 -2.135 1.245  0.506  CB  A1C3V 12 
A1C3V CG  C9  C 0 1 Y N N N N N -8.788  -15.895 -2.636 -2.646 -0.149 0.249  CG  A1C3V 13 
A1C3V CD1 C10 C 0 1 Y N N N N N -8.327  -14.709 -2.081 -2.410 -1.152 1.171  CD1 A1C3V 14 
A1C3V CD2 C11 C 0 1 Y N N N N N -10.076 -15.961 -3.164 -3.357 -0.423 -0.904 CD2 A1C3V 15 
A1C3V CE1 C12 C 0 1 Y N N N N N -9.144  -13.586 -2.061 -2.879 -2.431 0.935  CE1 A1C3V 16 
A1C3V CE2 C13 C 0 1 Y N N N N N -10.887 -14.832 -3.137 -3.826 -1.702 -1.139 CE2 A1C3V 17 
A1C3V CZ  C14 C 0 1 Y N N N N N -10.419 -13.648 -2.592 -3.585 -2.707 -0.221 CZ  A1C3V 18 
A1C3V H1  H1  H 0 1 N N N N N N -10.477 -15.847 4.386  4.471  0.582  0.473  H1  A1C3V 19 
A1C3V H2  H2  H 0 1 N N N N N N -9.870  -14.743 3.105  5.069  -0.285 -0.962 H2  A1C3V 20 
A1C3V H3  H3  H 0 1 N N N N N N -10.751 -16.243 2.656  3.584  0.690  -1.066 H3  A1C3V 21 
A1C3V H4  H4  H 0 1 N N N N N N -9.382  -17.982 4.830  3.588  -2.970 1.148  H4  A1C3V 22 
A1C3V H5  H5  H 0 1 N N N N N N -9.618  -18.519 3.132  5.071  -2.423 0.332  H5  A1C3V 23 
A1C3V H6  H6  H 0 1 N N N N N N -7.972  -18.515 3.852  4.473  -1.555 1.766  H6  A1C3V 24 
A1C3V H7  H7  H 0 1 N N N N N N -8.115  -15.874 5.290  2.341  -1.296 -1.934 H7  A1C3V 25 
A1C3V H8  H8  H 0 1 N N N N N N -6.770  -16.398 4.221  3.826  -2.271 -1.829 H8  A1C3V 26 
A1C3V H9  H9  H 0 1 N N N N N N -7.589  -14.826 3.929  2.342  -2.819 -1.012 H9  A1C3V 27 
A1C3V H11 H11 H 0 1 N N N N N N -7.021  -16.755 -0.184 -0.006 0.227  1.543  H11 A1C3V 28 
A1C3V H12 H12 H 0 1 N N N N N N -9.338  -18.160 -1.416 -0.747 1.120  -1.137 H12 A1C3V 29 
A1C3V H13 H13 H 0 1 N N N N N N -8.069  -17.722 -3.552 -2.100 1.428  1.580  H13 A1C3V 30 
A1C3V H14 H14 H 0 1 N N N N N N -6.834  -16.831 -2.599 -2.800 1.969  0.035  H14 A1C3V 31 
A1C3V H15 H15 H 0 1 N N N N N N -7.332  -14.660 -1.664 -1.859 -0.937 2.074  H15 A1C3V 32 
A1C3V H16 H16 H 0 1 N N N N N N -10.442 -16.883 -3.591 -3.545 0.361  -1.622 H16 A1C3V 33 
A1C3V H17 H17 H 0 1 N N N N N N -8.783  -12.664 -1.630 -2.694 -3.215 1.655  H17 A1C3V 34 
A1C3V H18 H18 H 0 1 N N N N N N -11.887 -14.879 -3.543 -4.381 -1.916 -2.041 H18 A1C3V 35 
A1C3V H19 H19 H 0 1 N N N N N N -11.051 -12.772 -2.582 -3.951 -3.706 -0.405 H19 A1C3V 36 
A1C3V O3  O4  O 0 1 N N N N N N -8.255  -20.441 -1.149 -0.961 3.809  -0.510 O3  A1C3V 37 
A1C3V H10 H10 H 0 1 N N N N N N -7.685  -21.200 -1.181 -0.625 4.707  -0.388 H10 A1C3V 38 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1C3V CD2 CE2 DOUB Y N 1  
A1C3V CD2 CG  SING Y N 2  
A1C3V CE2 CZ  SING Y N 3  
A1C3V CB  CG  SING N N 4  
A1C3V CB  CA  SING N N 5  
A1C3V CG  CD1 DOUB Y N 6  
A1C3V CZ  CE1 DOUB Y N 7  
A1C3V CD1 CE1 SING Y N 8  
A1C3V O   C4  DOUB N N 9  
A1C3V C4  CA  SING N N 10 
A1C3V CA  N   SING N N 11 
A1C3V N   C   SING N N 12 
A1C3V O1  C   DOUB N N 13 
A1C3V C   O2  SING N N 14 
A1C3V O2  CT  SING N N 15 
A1C3V CT  C1  SING N N 16 
A1C3V CT  C2  SING N N 17 
A1C3V CT  C3  SING N N 18 
A1C3V C1  H1  SING N N 19 
A1C3V C1  H2  SING N N 20 
A1C3V C1  H3  SING N N 21 
A1C3V C2  H4  SING N N 22 
A1C3V C2  H5  SING N N 23 
A1C3V C2  H6  SING N N 24 
A1C3V C3  H7  SING N N 25 
A1C3V C3  H8  SING N N 26 
A1C3V C3  H9  SING N N 27 
A1C3V N   H11 SING N N 28 
A1C3V CA  H12 SING N N 29 
A1C3V CB  H13 SING N N 30 
A1C3V CB  H14 SING N N 31 
A1C3V CD1 H15 SING N N 32 
A1C3V CD2 H16 SING N N 33 
A1C3V CE1 H17 SING N N 34 
A1C3V CE2 H18 SING N N 35 
A1C3V CZ  H19 SING N N 36 
A1C3V C4  O3  SING N N 37 
A1C3V O3  H10 SING N N 38 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1C3V SMILES           ACDLabs              14.52   "O=C(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1"                                                                                       
A1C3V InChI            InChI                1.06    "InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1" 
A1C3V InChIKey         InChI                1.06    ZYJPUMXJBDHSIF-NSHDSACASA-N                                                                                               
A1C3V SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)=O"                                                                                  
A1C3V SMILES           CACTVS               3.385   "CC(C)(C)OC(=O)N[CH](Cc1ccccc1)C(O)=O"                                                                                    
A1C3V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O"                                                                                  
A1C3V SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O"                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1C3V "SYSTEMATIC NAME" ACDLabs              14.52   "N-(tert-butoxycarbonyl)-L-phenylalanine"                                   
A1C3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1C3V "Create component" 2025-12-22 RCSB 
A1C3V "Modify PCM"       2025-12-22 RCSB 
A1C3V "Initial release"  2025-12-31 RCSB 
A1C3V "Modify atom id"   2026-01-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1C3V 
_pdbx_chem_comp_pcm.modified_residue_id                PHE 
_pdbx_chem_comp_pcm.type                               Tert-butyloxycarbonylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
